N-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 651964
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: c1(N2CCC(NC3CN4CCC3CC4)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NC1CN2CCC1CC2
• InChI: InChI=1S/C19H31N5/c1-2-3-16-12-20-14-21-19(16)24-10-6-17(7-11-24)22-18-13-23-8-4-15(18)5-9-23/h12,14-15,17-18,22H,2-11,13H2,1H3
• InChIKey: OTQZGUDTTDPDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0311966
• LogD (pH = 7.4): -0.5922061
• Log P: 2.1742027
• 摩尔折射率: 99.8343 cm^3
• 极化性: 38.092033 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.52
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5